1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol

C21H22ClN7O — CID 71698378

IUPAC1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)cc1CN1CC(O)C1
InChIInChI=1S/C21H22ClN7O/c1-13-14(8-28-10-16(30)11-28)9-29(26-13)20-5-6-23-21(25-20)24-15-3-4-19-17(7-15)18(22)12-27(19)2/h3-7,9,12,16,30H,8,10-11H2,1-2H3,(H,23,24,25)
InChIKeyDTWUFJNGYFFLPH-UHFFFAOYSA-N
MW423.91 g/mol
LogP3.04
Rot. Bonds5

About 1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol

1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol (PubChem CID 71698378) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is 1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol
PubChem CID71698378
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)cc1CN1CC(O)C1
InChIInChI=1S/C21H22ClN7O/c1-13-14(8-28-10-16(30)11-28)9-29(26-13)20-5-6-23-21(25-20)24-15-3-4-19-17(7-15)18(22)12-27(19)2/h3-7,9,12,16,30H,8,10-11H2,1-2H3,(H,23,24,25)
InChIKeyDTWUFJNGYFFLPH-UHFFFAOYSA-N
XLogP3.04
TPSA84.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1-{2-[(3-Chloro-1,2-Dimethyl-1h-Indol-5-Yl)amino]pyrimidin-4-Yl}-3-Methyl-1h-Pyrazol-4-Yl)methyl]azetidin-3-Ol
CID 71698376
1-[(1-{2-[(3-Chloro-1-Methyl-1h-Indazol-5-Yl)amino]pyrimidin-4-Yl}-3-Methyl-1h-Pyrazol-4-Yl)methyl]azetidin-3-Ol
CID 71698643
1-[(3-Methyl-1-{2-[(1,2,3-Trimethyl-1h-Indol-5-Yl)amino]pyrimidin-4-Yl}-1h-Pyrazol-4-Yl)methyl]azetidin-3-Ol
CID 71698379
1-[(3-Methyl-1-{2-[(1-Methyl-1h-Indazol-5-Yl)amino]pyrimidin-4-Yl}-1h-Pyrazol-4-Yl)methyl]azetidin-3-Ol
CID 71698642
1-[(1-{2-[(3,5-Dimethylphenyl)amino]pyrimidin-4-Yl}-3-Methyl-1h-Pyrazol-4-Yl)methyl]azetidin-3-Ol
CID 102515520
(3R)-1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 89708625
(6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol
CID 10117051
2-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]ethanol
CID 10159833
4-N-[1-[(3-chlorophenyl)methyl]indazol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747311
2-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]ethanol
CID 22390536
1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]azetidin-3-ol
CID 59473365
1-((3-methyl-1-(2-(1-methyl-1H-indol-5-ylamino)pyrimidin-4-yl)-1H-pyrazol-4-yl)methyl)azetidin-3-ol
CID 71698375

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol (CID 71698378) is 1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)cc1CN1CC(O)C1.
What is the InChIKey of 1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
The InChIKey is DTWUFJNGYFFLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-13-14(8-28-10-16(30)11-28)9-29(26-13)20-5-6-23-21(25-20)24-15-3-4-19-17(7-15)18(22)12-27(19)2/h3-7,9,12,16,30H,8,10-11H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol has a molecular weight of 423.91 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 71698378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).